4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine

C17H20F3N — CID 130183048

IUPAC4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine
SMILESCc1ccc(C2=CC(C)CC(CCCC(F)(F)F)=N2)cc1
InChIInChI=1S/C17H20F3N/c1-12-5-7-14(8-6-12)16-11-13(2)10-15(21-16)4-3-9-17(18,19)20/h5-8,11,13H,3-4,9-10H2,1-2H3
InChIKeyGDYTZBNPXLUFDF-UHFFFAOYSA-N
MW295.35 g/mol
LogP5.55
Rot. Bonds4

About 4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine

4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine (PubChem CID 130183048) has the molecular formula C17H20F3N and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine.

Molecular Properties

Compound Name4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine
PubChem CID130183048
Molecular FormulaC17H20F3N
Molecular Weight295.35 g/mol
Exact Mass295.15
IUPAC Name4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine
SMILESCc1ccc(C2=CC(C)CC(CCCC(F)(F)F)=N2)cc1
InChIInChI=1S/C17H20F3N/c1-12-5-7-14(8-6-12)16-11-13(2)10-15(21-16)4-3-9-17(18,19)20/h5-8,11,13H,3-4,9-10H2,1-2H3
InChIKeyGDYTZBNPXLUFDF-UHFFFAOYSA-N
XLogP5.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.35
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine?
The IUPAC name of 4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine (CID 130183048) is 4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine.
What is the SMILES notation for 4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine?
The canonical SMILES for 4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine is Cc1ccc(C2=CC(C)CC(CCCC(F)(F)F)=N2)cc1.
What is the InChIKey of 4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine?
The InChIKey is GDYTZBNPXLUFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N/c1-12-5-7-14(8-6-12)16-11-13(2)10-15(21-16)4-3-9-17(18,19)20/h5-8,11,13H,3-4,9-10H2,1-2H3.
What are the key properties of 4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine?
4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine has a molecular weight of 295.35 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4-methylphenyl)-2-(4,4,4-trifluorobutyl)-3,4-dihydropyridine is sourced from PubChem (CID 130183048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).